Navigation

HEAS Data Platform · Materials Science Database

Cs3SeCl6

Alexandria ALEX

Alex-ID: agm004472931 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3SeCl6
Alex-ID
agm004472931
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
403.54
ų
Cell a
7.9908
Å
Cell b
7.9908
Å
Cell c
8.4774
Å
α angle
61.88
°
β angle
61.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SeCl6
Cs
3.00 · 30.0%
Se
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-1.6028
eV/atom
Corrected total energy
-29.6105
eV
Raw total energy
-29.6105
eV

Electronic Structure

Indirect band gap
0.4528
eV
Direct band gap
0.6444
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C6_140_spg166

Decomposition

Cs2SeCl6 Se CsCl

Computed at

2017-09-13 00:53:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004472931).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004472931
data_agm004472931
_cell_length_a     7.99085
_cell_length_b     7.99085
_cell_length_c     8.47738
_cell_angle_alpha  61.88101
_cell_angle_beta   61.88101
_cell_angle_gamma  90.00000
_cell_volume       403.53857
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25912 0.25912 0.48176 1.00000
  Cl2 Cl 0.74088 0.74088 0.51824 1.00000
  Cl3 Cl 0.28683 0.28683 0.00000 1.00000
  Cl4 Cl 0.71317 0.71317 0.00000 1.00000
  Cl5 Cl 0.71317 0.28683 0.00000 1.00000
  Cl6 Cl 0.28683 0.71317 0.00000 1.00000
Get direct link